(2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid

C27H25ClFN9O4 — CID 139505057

IUPAC(2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(N4CCO[C@H](C(=O)O)C4)c3n2)nn1
InChIInChI=1S/C27H25ClFN9O4/c28-18-3-4-36-14-31-19(24(36)23(18)29)8-30-26(39)20-12-38(34-33-20)11-17-10-37-9-16(15-1-2-15)7-21(25(37)32-17)35-5-6-42-22(13-35)27(40)41/h3-4,7,9-10,12,14-15,22H,1-2,5-6,8,11,13H2,(H,30,39)(H,40,41)/t22-/m0/s1
InChIKeyIDYUTGDBQUKFPD-QFIPXVFZSA-N
MW594.01 g/mol
LogP2.51
Rot. Bonds8

About (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid

(2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid (PubChem CID 139505057) has the molecular formula C27H25ClFN9O4 and a molecular weight of 594.01 g/mol. Its IUPAC name is (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid
PubChem CID139505057
Molecular FormulaC27H25ClFN9O4
Molecular Weight594.01 g/mol
Exact Mass593.17
IUPAC Name(2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid
SMILESO=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(N4CCO[C@H](C(=O)O)C4)c3n2)nn1
InChIInChI=1S/C27H25ClFN9O4/c28-18-3-4-36-14-31-19(24(36)23(18)29)8-30-26(39)20-12-38(34-33-20)11-17-10-37-9-16(15-1-2-15)7-21(25(37)32-17)35-5-6-42-22(13-35)27(40)41/h3-4,7,9-10,12,14-15,22H,1-2,5-6,8,11,13H2,(H,30,39)(H,40,41)/t22-/m0/s1
InChIKeyIDYUTGDBQUKFPD-QFIPXVFZSA-N
XLogP2.51
TPSA144.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.01
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid (CID 139505057) is (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid is O=C(NCc1ncn2ccc(Cl)c(F)c12)c1cn(Cc2cn3cc(C4CC4)cc(N4CCO[C@H](C(=O)O)C4)c3n2)nn1.
What is the InChIKey of (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid?
The InChIKey is IDYUTGDBQUKFPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H25ClFN9O4/c28-18-3-4-36-14-31-19(24(36)23(18)29)8-30-26(39)20-12-38(34-33-20)11-17-10-37-9-16(15-1-2-15)7-21(25(37)32-17)35-5-6-42-22(13-35)27(40)41/h3-4,7,9-10,12,14-15,22H,1-2,5-6,8,11,13H2,(H,30,39)(H,40,41)/t22-/m0/s1.
What are the key properties of (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid?
(2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid has a molecular weight of 594.01 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[[4-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methylcarbamoyl]triazol-1-yl]methyl]-6-cyclopropylimidazo[1,2-a]pyridin-8-yl]morpholine-2-carboxylic acid is sourced from PubChem (CID 139505057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).